3,5-dimethoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 408383
• 分子式: C31H38N4O6
• 平均质量: 562.65662
• 单一同位素质量: 562.27913496
• SMILES: c1(c(CN(C(=O)c2cc(cc(c2)OC)OC)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)OC)CCCN1CCCC1=O
• InChI: InChI=1S/C31H38N4O6/c1-38-25-8-7-22-16-24(30(32-28(22)20-25)34-12-14-41-15-13-34)21-35(11-5-10-33-9-4-6-29(33)36)31(37)23-17-26(39-2)19-27(18-23)40-3/h7-8,16-20H,4-6,9-15,21H2,1-3H3
• InChIKey: BIEHZKADAMEMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 3,5-dimethoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 3,5-dimethoxy-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.217785
• LogD (pH = 7.4): 2.6856663
• Log P: 2.6968548
• 摩尔折射率: 156.7209 cm^3
• 极化性: 60.597614 Å^3
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.71
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 8